[gmx-users] g_tune_pme_mpi is not compatible to mdrun_mpi

[Carsten Kutzner]

Hi,

don’t invoke g_tune_pme with ‘mpirun’, because it is a
serial executable that itself invokes parallel MD runs for testing.

use
export MDRUN=mdrun_mpi

g_tune_pme -np 24 -s 1ZG4_nvt.tpr -launch

see also

g_tune_pme -h

You may need to recompile g_tune_pme without MPI enabled (depends
on your queueing system)

Best,
 Carsten

 
On 25 Sep 2014, at 15:10, Ebert Maximilian <m.ebert at umontreal.ca> wrote:

> Dear list,
> 
> I tried using g_tune_pme_mpi with the command:
> 
> mpirun -np 24 g_tune_pme_mpi -np 24 -s 1ZG4_nvt.tpr -launch
> 
> on GROMACS 5.0.1 but I get the following error message:
> --------------------------------------------------------------------------
> mpirun was unable to launch the specified application as it could not find an executable:
> 
> Executable: mdrun
> Node: xxxx
> 
> while attempting to start process rank 0.
> --------------------------------------------------------------------------
> 24 total processes failed to start
> 
> 
> Any idea why this is? Shouldn't g_tune_pme_mpi call mdrun_mpi instead?
> 
> Thank you very much,
> 
> Max
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa